MMsINC Database Search


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MMsINC code: MMs00505267

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

Oc1ccc(cc1CC=C)C(OC)=O

InChI:

InChI=1/C11H12O3/c1-3-4-8-7-9(11(13)14-2)5-6-10(8)12/h3,5-7,12H,1,4H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3711 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.56282	SlogP: 1.90727	Reactive groups: 0

Topological Properties
Globularity: 0.0510294	Sterimol/B1: 2.93196	Sterimol/B2: 2.94374	Sterimol/B3: 3.0091
Sterimol/B4: 5.1155	Sterimol/L: 13.6574

Surface and Volume Properties
Accessible surface: 413.056	Positive charged surface: 279.206	Negative charged surface: 133.849	Volume: 191.75
Hydrophobic surface: 289.573	Hydrophilic surface: 123.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.